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Al2Zn2Ga5

Alexandria ALEX

Alex-ID: agm005565360 · Space group: P-1 (#2)

Basic Information

Formula
Al2Zn2Ga5
Alex-ID
agm005565360
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
164.43
ų
Cell a
4.8678
Å
Cell b
6.3200
Å
Cell c
6.3562
Å
α angle
80.67
°
β angle
84.53
°
γ angle
58.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Zn2Ga5
Al
2.00 · 22.2%
Zn
2.00 · 22.2%
Ga
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-24.7402
eV
Raw total energy
-24.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_503_spg2

Decomposition

Al3Zn4 Ga AlGa4

Computed at

2023-06-02 09:10:18.040778

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005565360).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005565360
data_agm005565360
_cell_length_a     4.86780
_cell_length_b     6.32001
_cell_length_c     6.35623
_cell_angle_alpha  80.67497
_cell_angle_beta   84.53319
_cell_angle_gamma  58.45083
_cell_volume       164.42801
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.29429 0.90879 0.60238 1.00000
  Al2 Al 0.70571 0.09121 0.39762 1.00000
  Zn1 Zn 0.76840 0.40204 0.62650 1.00000
  Zn2 Zn 0.23160 0.59796 0.37350 1.00000
  Ga1 Ga 0.88144 0.72231 0.77460 1.00000
  Ga2 Ga 0.37650 0.23797 0.81505 1.00000
  Ga3 Ga 0.62350 0.76203 0.18495 1.00000
  Ga4 Ga 0.11856 0.27769 0.22540 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
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